(6S)-10,13-dimethyl-6-octyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

C27H46O — CID 23645002

About (6S)-10,13-dimethyl-6-octyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

(6S)-10,13-dimethyl-6-octyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 23645002) has the molecular formula C27H46O and a molecular weight of 386.66 g/mol. Its IUPAC name is (6S)-10,13-dimethyl-6-octyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (6S)-10,13-dimethyl-6-octyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
• PubChem CID: 23645002
• Molecular Formula: C27H46O
• Molecular Weight: 386.66 g/mol
• Exact Mass: 386.35
• IUPAC Name: (6S)-10,13-dimethyl-6-octyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
• SMILES: CCCCCCCC[C@H]1CC2C(CCC3(C)C(O)CCC23)C2(C)CCCC=C12
• InChI: InChI=1S/C27H46O/c1-4-5-6-7-8-9-12-20-19-21-23-14-15-25(28)27(23,3)18-16-24(21)26(2)17-11-10-13-22(20)26/h13,20-21,23-25,28H,4-12,14-19H2,1-3H3/t20-,21?,23?,24?,25?,26?,27?/m0/s1
• InChIKey: UYZADDOVTMAOQB-SUAWPXJKSA-N
• XLogP: 7.68
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.66
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-10,13-dimethyl-6-octyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?

The IUPAC name of (6S)-10,13-dimethyl-6-octyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 23645002) is (6S)-10,13-dimethyl-6-octyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for (6S)-10,13-dimethyl-6-octyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?

The canonical SMILES for (6S)-10,13-dimethyl-6-octyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is CCCCCCCC[C@H]1CC2C(CCC3(C)C(O)CCC23)C2(C)CCCC=C12.

What is the InChIKey of (6S)-10,13-dimethyl-6-octyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?

The InChIKey is UYZADDOVTMAOQB-SUAWPXJKSA-N. The full InChI is InChI=1S/C27H46O/c1-4-5-6-7-8-9-12-20-19-21-23-14-15-25(28)27(23,3)18-16-24(21)26(2)17-11-10-13-22(20)26/h13,20-21,23-25,28H,4-12,14-19H2,1-3H3/t20-,21?,23?,24?,25?,26?,27?/m0/s1.

What are the key properties of (6S)-10,13-dimethyl-6-octyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?

(6S)-10,13-dimethyl-6-octyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 386.66 g/mol, XLogP of 7.68, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-10,13-dimethyl-6-octyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 23645002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).